N-[2-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylprop-2-enamide

C25H20ClN3O3S2 — CID 5005103

About N-[2-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylprop-2-enamide

N-[2-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylprop-2-enamide (PubChem CID 5005103) has the molecular formula C25H20ClN3O3S2 and a molecular weight of 510.04 g/mol. Its IUPAC name is N-[2-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylprop-2-enamide
• PubChem CID: 5005103
• Molecular Formula: C25H20ClN3O3S2
• Molecular Weight: 510.04 g/mol
• Exact Mass: 509.06
• IUPAC Name: N-[2-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylprop-2-enamide
• SMILES: COc1ccc(Cl)cc1NC(=O)CSc1nc2ccc(NC(=O)C=Cc3ccccc3)cc2s1
• InChI: InChI=1S/C25H20ClN3O3S2/c1-32-21-11-8-17(26)13-20(21)28-24(31)15-33-25-29-19-10-9-18(14-22(19)34-25)27-23(30)12-7-16-5-3-2-4-6-16/h2-14H,15H2,1H3,(H,27,30)(H,28,31)
• InChIKey: YDWHKQTVNKMSEF-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.04
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylprop-2-enamide?

The IUPAC name of N-[2-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylprop-2-enamide (CID 5005103) is N-[2-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylprop-2-enamide.

What is the SMILES notation for N-[2-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylprop-2-enamide?

The canonical SMILES for N-[2-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylprop-2-enamide is COc1ccc(Cl)cc1NC(=O)CSc1nc2ccc(NC(=O)C=Cc3ccccc3)cc2s1.

What is the InChIKey of N-[2-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylprop-2-enamide?

The InChIKey is YDWHKQTVNKMSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O3S2/c1-32-21-11-8-17(26)13-20(21)28-24(31)15-33-25-29-19-10-9-18(14-22(19)34-25)27-23(30)12-7-16-5-3-2-4-6-16/h2-14H,15H2,1H3,(H,27,30)(H,28,31).

What are the key properties of N-[2-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylprop-2-enamide?

N-[2-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylprop-2-enamide has a molecular weight of 510.04 g/mol, XLogP of 6.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 5005103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).